(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid

C12H17F3N2O4 — CID 505922

IUPAC(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-2-3-21-8-5-6(10(18)19)4-7(16)9(8)17-11(20)12(13,14)15/h5,7-9H,2-4,16H2,1H3,(H,17,20)(H,18,19)/t7-,8+,9+/m0/s1
InChIKeyLSTDSHDWUMFIPV-DJLDLDEBSA-N
MW310.27 g/mol
LogP0.57
Rot. Bonds5

About (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid (PubChem CID 505922) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid
PubChem CID505922
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-2-3-21-8-5-6(10(18)19)4-7(16)9(8)17-11(20)12(13,14)15/h5,7-9H,2-4,16H2,1H3,(H,17,20)(H,18,19)/t7-,8+,9+/m0/s1
InChIKeyLSTDSHDWUMFIPV-DJLDLDEBSA-N
XLogP0.57
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid (CID 505922) is (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid is CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid?
The InChIKey is LSTDSHDWUMFIPV-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-2-3-21-8-5-6(10(18)19)4-7(16)9(8)17-11(20)12(13,14)15/h5,7-9H,2-4,16H2,1H3,(H,17,20)(H,18,19)/t7-,8+,9+/m0/s1.
What are the key properties of (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-amino-3-propoxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 505922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).